Receptor
PDB id Resolution Class Description Source Keywords
5T6Z 2 Å NON-ENZYME: IMMUNE KIR3DL1 IN COMPLEX WITH HLA-B*57:01-TW10 HOMO SAPIENS HUMAN LEUKOCYTE ANTIGEN IMMUNOGLOBULIN DOMAIN ANTIGEN PRESENIMMUNE SYSTEM
Ref.: MHC-I PEPTIDES GET OUT OF THE GROOVE AND ENABLE A N MECHANISM OF HIV-1 ESCAPE. NAT. STRUCT. MOL. BIOL. V. 24 387 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG G:301;
G:300;
G:302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
THR SER THR LEU GLN GLU GLN ILE GLY TRP C:1;
Valid;
none;
submit data
1161.26 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T70 2.1 Å NON-ENZYME: IMMUNE KIR3DL1 IN COMPLEX WITH HLA-B*57:01 PRESENTING TSNLQEQIGW HOMO SAPIENS HUMAN LEUKOCYTE ANTIGEN IMMUNOGLOBULIN DOMAIN ANTIGEN PRESENIMMUNE SYSTEM
Ref.: MHC-I PEPTIDES GET OUT OF THE GROOVE AND ENABLE A N MECHANISM OF HIV-1 ESCAPE. NAT. STRUCT. MOL. BIOL. V. 24 387 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3WUW - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
2 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
3 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
4 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
5 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
6 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
7 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR SER THR LEU GLN GLU GLN ILE GLY TRP; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 THR SER THR LEU GLN GLU GLN ILE GLY TRP 1 1
2 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.861538 0.983333
3 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.649007 0.907692
4 SER LEU LEU MET TRP ILE THR GLN SER 0.606897 0.904762
5 SER LEU LEU MET TRP ILE THR GLN LEU 0.6 0.904762
6 SER LEU LEU MET TRP ILE THR GLN CYS 0.583893 0.904762
7 SER LEU LEU MET TRP ILE THR GLN ALA 0.581081 0.904762
8 THR SER THR THR SER VAL ALA SER SER TRP 0.540146 0.881356
9 SER LEU LEU MET TRP ILE THR GLN VAL 0.538961 0.888889
10 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.535714 0.876923
11 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.534162 0.791045
12 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.533784 0.847458
13 SER SER VAL ILE GLY VAL TRP TYR LEU 0.532468 0.903226
14 ALA SER ASN GLU ASN TRP GLU THR MET 0.530612 0.859375
15 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.525 0.863636
16 ASP ASN TRP GLN ASN GLY THR SER 0.52349 0.9
17 ASP TRP GLU ILE VAL 0.514493 0.813559
18 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.512987 0.916667
19 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.506173 0.850746
20 MET LEU ILE TYR SER MET TRP GLY LYS 0.497076 0.852941
21 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.496855 0.887097
22 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.496855 0.80303
23 GLU LEU GLU LYS TRP ALA SER 0.496644 0.868852
24 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.494048 0.859375
25 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.494048 0.920635
26 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.49375 0.84375
27 SER SER VAL VAL GLY VAL TRP TYR LEU 0.493506 0.887097
28 ACE ASN TRP GLU THR PHE 0.493151 0.806452
29 TRP GLU GLU LEU 0.484615 0.79661
30 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.484076 0.806452
31 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.481013 0.933333
32 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.473684 0.833333
33 SER GLY ILE PHE LEU GLU THR SER 0.471429 0.813559
34 PRO ALA TRP ASP GLU THR ASN LEU 0.466258 0.919355
35 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.464968 0.825397
36 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.464968 0.835821
37 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.464706 0.84058
38 ARG LEU TRP SER 0.461538 0.8
39 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.459302 0.794118
40 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.45679 0.866667
41 SER ARG TYR TRP ALA ILE ARG THR ARG 0.455621 0.811594
42 GLU GLN ASP LYS TRP ALA SER 0.455128 0.852459
43 ARG PHE PRO LEU THR PHE GLY TRP 0.455056 0.756757
44 SER ILE ILE GLY PHE GLU LYS LEU 0.453947 0.816667
45 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.452703 0.8
46 GLU LEU ASP ORN TRP ALA SER 0.451613 0.932203
47 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.451219 0.887097
48 MET HIS PRO ALA GLN THR SER GLN TRP 0.45 0.780822
49 GLU ALA ASP LYS TRP GLN SER 0.448718 0.852459
50 GLU LEU ASP LYS TRP ALA SER 0.448718 0.916667
51 GLU LEU ASP NRG TRP ALA SER 0.448485 0.733333
52 ALA TRP LEU PHE GLU ALA 0.445946 0.766667
53 ARG TYR PRO LEU THR PHE GLY TRP 0.445652 0.736842
54 ILE ASP TRP PHE GLU GLY LYS GLU 0.445122 0.83871
55 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.439306 0.8
56 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.4375 0.736842
57 ILE ASP TRP PHE ASP GLY LYS GLU 0.436364 0.868852
58 THR LEU ILE ASP LEU THR GLU LEU ILE 0.434783 0.711864
59 GLU LEU ASP HOX TRP ALA SER 0.433962 0.854839
60 PRO GLY LEU TRP 0.433566 0.836066
61 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.433121 0.741935
62 ACE GLU TRP TRP TRP 0.431818 0.677419
63 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.431507 0.745763
64 ALA ALA TRP LEU PHE GLU ALA 0.428571 0.766667
65 THR ARG ARG GLU THR GLN LEU 0.428571 0.681818
66 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.428571 0.75
67 GLU LEU ASP LYS TRP ALA ASN 0.427673 0.868852
68 TYR GLU TRP 0.427536 0.709677
69 ACE ASP LEU GLN THR SER ILE 0.427536 0.75
70 ASN SER THR LEU GLN 0.427481 0.716667
71 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.424658 0.741935
72 GLY LEU MET TRP LEU SER TYR PHE VAL 0.424242 0.848485
73 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.423841 0.830508
74 GLU LEU ASP HIS TRP ALA SER 0.42236 0.854839
75 GLN GLU GLU TRP SEP THR VAL MET 0.420732 0.774648
76 GLU LEU ASP LYS TRP ALA GLY 0.420382 0.836066
77 ALA LEU ASP LYS TRP ALA SER 0.419355 0.916667
78 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.417808 0.733333
79 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.417722 0.830508
80 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.416667 0.826087
81 SER PRO LEU ASP SER LEU TRP TRP ILE 0.416667 0.852941
82 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.414365 0.75
83 ASP SER TRP LYS ASP GLY CYS TYR 0.414201 0.84375
84 GLU ASN ASP LYS TRP ALA SER 0.4125 0.868852
85 VAL GLY LEU TRP LYS SER 0.412162 0.790323
86 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.411168 0.74026
87 VAL ASP SER LYS ASN THR SER SER TRP 0.411043 0.918033
88 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.409639 0.822581
89 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.409326 0.76
90 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.409091 0.75
91 SER ILE ILE GLN PHE GLU HIS LEU 0.408805 0.870968
92 ALA ARG THR GLU LEU TYR ARG SER LEU 0.408805 0.735294
93 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.408163 0.754098
94 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.408163 0.681818
95 PCA GLN TRP 0.407143 0.721311
96 LEU GLU LYS ALA ARG GLY SER THR TYR 0.406977 0.73913
97 ALA LEU ASP LYS TRP ASP 0.406667 0.866667
98 ILE ASP TRP PHE ASP GLY LYS ASP 0.406061 0.868852
99 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.405556 0.736111
100 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.405405 0.79661
101 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.404908 0.870968
102 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.404255 0.767123
103 ILE GLU GLU ALA LEU GLN ILE ILE HIS SER 0.403727 0.806452
104 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.403409 0.75
105 GLU LEU ALA TIG 3AZ LEU THR VAL 0.403315 0.873016
106 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.402685 0.733333
107 GLU LEU ALA GLY ILE GLY ILE ALA THR VAL 0.402685 0.733333
108 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.402597 0.727273
109 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.40113 0.783784
110 ILE SER PRO ARG THR LEU ASP ALA TRP 0.4 0.808219
111 PRO GLN PHE SER LEU TRP LYS ARG 0.4 0.887097
Similar Ligands (3D)
Ligand no: 1; Ligand: THR SER THR LEU GLN GLU GLN ILE GLY TRP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T70; Ligand: THR SER ASN LEU GLN GLU GLN ILE GLY TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5t70.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
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